(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid

C195H260ClN21O25 — CID 158745699

IUPAC(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
SMILESCC(=O)CN1CCC(N(C)CCCCc2ccc3c(n2)CCCC3)CC1.CC(C)Oc1ccccc1[C@@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.CC(C)Oc1ccccc1[C@@H](C(=O)O)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.CC(C)Oc1ccccc1[C@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.CC(C)Oc1ccccc1[C@H](C(=O)O)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.COc1ccc(C(C(=O)O)N2CCC(C(=O)CCCCc3ccc4c(n3)NCCC4)CC2)c(OC)c1.O=C(O)[C@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1
InChIInChI=1S/2C30H39N3O4.2C29H39N3O4.C28H37N3O5.C27H32ClN3O3.C22H35N3O/c2*1-20(2)37-27-10-6-4-8-25(27)28(30(35)36)33-18-23(19-33)29(34)32-15-13-21(14-16-32)17-24-12-11-22-7-3-5-9-26(22)31-24;2*1-20(2)36-26-12-6-4-10-24(26)27(29(34)35)32-18-15-21(16-19-32)25(33)11-5-3-9-23-14-13-22-8-7-17-30-28(22)31-23;1-35-22-11-12-23(25(18-22)36-2)26(28(33)34)31-16-13-19(14-17-31)24(32)8-4-3-7-21-10-9-20-6-5-15-29-27(20)30-21;28-23-7-3-2-6-22(23)25(27(33)34)31-16-20(17-31)26(32)30-13-11-18(12-14-30)15-21-10-9-19-5-1-4-8-24(19)29-21;1-18(26)17-25-15-12-21(13-16-25)24(2)14-6-5-8-20-11-10-19-7-3-4-9-22(19)23-20/h2*4,6,8,10-12,20-21,23,28H,3,5,7,9,13-19H2,1-2H3,(H,35,36);2*4,6,10,12-14,20-21,27H,3,5,7-9,11,15-19H2,1-2H3,(H,30,31)(H,34,35);9-12,18-19,26H,3-8,13-17H2,1-2H3,(H,29,30)(H,33,34);2-3,6-7,9-10,18,20,25H,1,4-5,8,11-17H2,(H,33,34);10-11,21H,3-9,12-17H2,1-2H3/t2*28-;2*27-;;25-;/m1010.0./s1
InChIKeyIMVYWPVYOAVQJM-ZGKKQEESSA-N
MW3333.80 g/mol
LogP30.36
Rot. Bonds63

About (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid

(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid (PubChem CID 158745699) has the molecular formula C195H260ClN21O25 and a molecular weight of 3333.80 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
PubChem CID158745699
Molecular FormulaC195H260ClN21O25
Molecular Weight3333.80 g/mol
Exact Mass3330.94
IUPAC Name(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid
SMILESCC(=O)CN1CCC(N(C)CCCCc2ccc3c(n2)CCCC3)CC1.CC(C)Oc1ccccc1[C@@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.CC(C)Oc1ccccc1[C@@H](C(=O)O)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.CC(C)Oc1ccccc1[C@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.CC(C)Oc1ccccc1[C@H](C(=O)O)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.COc1ccc(C(C(=O)O)N2CCC(C(=O)CCCCc3ccc4c(n3)NCCC4)CC2)c(OC)c1.O=C(O)[C@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1
InChIInChI=1S/2C30H39N3O4.2C29H39N3O4.C28H37N3O5.C27H32ClN3O3.C22H35N3O/c2*1-20(2)37-27-10-6-4-8-25(27)28(30(35)36)33-18-23(19-33)29(34)32-15-13-21(14-16-32)17-24-12-11-22-7-3-5-9-26(22)31-24;2*1-20(2)36-26-12-6-4-10-24(26)27(29(34)35)32-18-15-21(16-19-32)25(33)11-5-3-9-23-14-13-22-8-7-17-30-28(22)31-23;1-35-22-11-12-23(25(18-22)36-2)26(28(33)34)31-16-13-19(14-17-31)24(32)8-4-3-7-21-10-9-20-6-5-15-29-27(20)30-21;28-23-7-3-2-6-22(23)25(27(33)34)31-16-20(17-31)26(32)30-13-11-18(12-14-30)15-21-10-9-19-5-1-4-8-24(19)29-21;1-18(26)17-25-15-12-21(13-16-25)24(2)14-6-5-8-20-11-10-19-7-3-4-9-22(19)23-20/h2*4,6,8,10-12,20-21,23,28H,3,5,7,9,13-19H2,1-2H3,(H,35,36);2*4,6,10,12-14,20-21,27H,3,5,7-9,11,15-19H2,1-2H3,(H,30,31)(H,34,35);9-12,18-19,26H,3-8,13-17H2,1-2H3,(H,29,30)(H,33,34);2-3,6-7,9-10,18,20,25H,1,4-5,8,11-17H2,(H,33,34);10-11,21H,3-9,12-17H2,1-2H3/t2*28-;2*27-;;25-;/m1010.0./s1
InChIKeyIMVYWPVYOAVQJM-ZGKKQEESSA-N
XLogP30.36
TPSA560.63 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds63
Heavy Atoms242
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003333.80
LogP ≤ 530.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid (CID 158745699) is (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid is CC(=O)CN1CCC(N(C)CCCCc2ccc3c(n2)CCCC3)CC1.CC(C)Oc1ccccc1[C@@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.CC(C)Oc1ccccc1[C@@H](C(=O)O)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.CC(C)Oc1ccccc1[C@H](C(=O)O)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.CC(C)Oc1ccccc1[C@H](C(=O)O)N1CCC(C(=O)CCCCc2ccc3c(n2)NCCC3)CC1.COc1ccc(C(C(=O)O)N2CCC(C(=O)CCCCc3ccc4c(n3)NCCC4)CC2)c(OC)c1.O=C(O)[C@H](c1ccccc1Cl)N1CC(C(=O)N2CCC(Cc3ccc4c(n3)CCCC4)CC2)C1.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?
The InChIKey is IMVYWPVYOAVQJM-ZGKKQEESSA-N. The full InChI is InChI=1S/2C30H39N3O4.2C29H39N3O4.C28H37N3O5.C27H32ClN3O3.C22H35N3O/c2*1-20(2)37-27-10-6-4-8-25(27)28(30(35)36)33-18-23(19-33)29(34)32-15-13-21(14-16-32)17-24-12-11-22-7-3-5-9-26(22)31-24;2*1-20(2)36-26-12-6-4-10-24(26)27(29(34)35)32-18-15-21(16-19-32)25(33)11-5-3-9-23-14-13-22-8-7-17-30-28(22)31-23;1-35-22-11-12-23(25(18-22)36-2)26(28(33)34)31-16-13-19(14-17-31)24(32)8-4-3-7-21-10-9-20-6-5-15-29-27(20)30-21;28-23-7-3-2-6-22(23)25(27(33)34)31-16-20(17-31)26(32)30-13-11-18(12-14-30)15-21-10-9-19-5-1-4-8-24(19)29-21;1-18(26)17-25-15-12-21(13-16-25)24(2)14-6-5-8-20-11-10-19-7-3-4-9-22(19)23-20/h2*4,6,8,10-12,20-21,23,28H,3,5,7,9,13-19H2,1-2H3,(H,35,36);2*4,6,10,12-14,20-21,27H,3,5,7-9,11,15-19H2,1-2H3,(H,30,31)(H,34,35);9-12,18-19,26H,3-8,13-17H2,1-2H3,(H,29,30)(H,33,34);2-3,6-7,9-10,18,20,25H,1,4-5,8,11-17H2,(H,33,34);10-11,21H,3-9,12-17H2,1-2H3/t2*28-;2*27-;;25-;/m1010.0./s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid?
(2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid has a molecular weight of 3333.80 g/mol, XLogP of 30.36, 63 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;2-(2,4-dimethoxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;1-[4-[methyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]piperidin-1-yl]propan-2-one;(2S)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[4-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoyl]piperidin-1-yl]acetic acid;(2S)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid;(2R)-2-(2-propan-2-yloxyphenyl)-2-[3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]azetidin-1-yl]acetic acid is sourced from PubChem (CID 158745699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).